2,3-difluoro-4-(prop-2-ynylamino)benzonitrile

C10H6F2N2 — CID 107933287

IUPAC2,3-difluoro-4-(prop-2-ynylamino)benzonitrile
SMILESC#CCNc1ccc(C#N)c(F)c1F
InChIInChI=1S/C10H6F2N2/c1-2-5-14-8-4-3-7(6-13)9(11)10(8)12/h1,3-4,14H,5H2
InChIKeyCHWLNJRBXIXFQE-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.88
Rot. Bonds2

About 2,3-difluoro-4-(prop-2-ynylamino)benzonitrile

2,3-difluoro-4-(prop-2-ynylamino)benzonitrile (PubChem CID 107933287) has the molecular formula C10H6F2N2 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2,3-difluoro-4-(prop-2-ynylamino)benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-(prop-2-ynylamino)benzonitrile
PubChem CID107933287
Molecular FormulaC10H6F2N2
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name2,3-difluoro-4-(prop-2-ynylamino)benzonitrile
SMILESC#CCNc1ccc(C#N)c(F)c1F
InChIInChI=1S/C10H6F2N2/c1-2-5-14-8-4-3-7(6-13)9(11)10(8)12/h1,3-4,14H,5H2
InChIKeyCHWLNJRBXIXFQE-UHFFFAOYSA-N
XLogP1.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(prop-2-ynylamino)benzonitrile
CID 62307299
4-(2-chloroprop-2-enylamino)-2,3-difluorobenzonitrile
CID 107934150
2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
CID 107933836
2-(4-cyano-2,3-difluoroanilino)-N-methylethanesulfonamide
CID 114175359
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
4-(2-ethoxypropylamino)-2,3-difluorobenzonitrile
CID 107934163
2,3-difluoro-4-(2-phenylethylamino)benzonitrile
CID 107933230
2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile
CID 107934321
4-[(4-chlorophenyl)methylamino]-2,3-difluorobenzonitrile
CID 107933302
ethyl 2-(4-cyano-2,3-difluoroanilino)acetate
CID 107933408
4-[2-(3,5-difluorophenyl)ethylamino]-2,3-difluorobenzonitrile
CID 107933737
2,3-difluoro-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 107933811

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(prop-2-ynylamino)benzonitrile?
The IUPAC name of 2,3-difluoro-4-(prop-2-ynylamino)benzonitrile (CID 107933287) is 2,3-difluoro-4-(prop-2-ynylamino)benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-(prop-2-ynylamino)benzonitrile?
The canonical SMILES for 2,3-difluoro-4-(prop-2-ynylamino)benzonitrile is C#CCNc1ccc(C#N)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(prop-2-ynylamino)benzonitrile?
The InChIKey is CHWLNJRBXIXFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2/c1-2-5-14-8-4-3-7(6-13)9(11)10(8)12/h1,3-4,14H,5H2.
What are the key properties of 2,3-difluoro-4-(prop-2-ynylamino)benzonitrile?
2,3-difluoro-4-(prop-2-ynylamino)benzonitrile has a molecular weight of 192.17 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(prop-2-ynylamino)benzonitrile is sourced from PubChem (CID 107933287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).